Detailed information for compound 922895

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.966 | Formula: C27H25ClN4O2
  • H donors: 2 H acceptors: 3 LogP: 5.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1c(CCNC(=O)c2ccccc2)nc2c1ccc(c2)Cl)Nc1ccc2c(c1)CCC2
  • InChi: 1S/C27H25ClN4O2/c28-21-10-12-24-23(16-21)31-25(13-14-29-27(34)19-5-2-1-3-6-19)32(24)17-26(33)30-22-11-9-18-7-4-8-20(18)15-22/h1-3,5-6,9-12,15-16H,4,7-8,13-14,17H2,(H,29,34)(H,30,33)
  • InChiKey: GCYGAAKLNXIIIY-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nucleotide-binding oligomerization domain containing 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major DNA topoisomerase 1A 0.0372 0.0587 0.0734
Leishmania major mitochondrial DNA topoisomerase II 0.3009 0.5722 1
Toxoplasma gondii DNA topoisomerase family protein 0.0372 0.0587 0.0734
Plasmodium vivax DNA gyrase subunit B, putative 0.5207 1 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0372 0.0587 0.0734
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.5207 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.1217 0.2232 1
Giardia lamblia DNA topoisomerase II 0.1053 0.1914 1
Loa Loa (eye worm) DNA topoisomerase III 0.0372 0.0587 0.2632
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.3009 0.5722 1
Loa Loa (eye worm) TOPoisomerase family member 0.1217 0.2232 1
Entamoeba histolytica DNA topoisomerase III, putative 0.0372 0.0587 0.1983
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0372 0.0587 0.0414
Mycobacterium ulcerans DNA gyrase subunit B 0.5207 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0845 0.1507 0.2393
Echinococcus multilocularis rho GTPase activating protein 20 0.0372 0.0587 0.2632
Schistosoma mansoni endoplasmin 0.0163 0.0181 0.081
Echinococcus granulosus heat shock protein 90 0.0163 0.0181 0.081
Plasmodium falciparum DNA gyrase subunit B 0.5207 1 1
Brugia malayi Endoplasmin precursor 0.0163 0.0181 0.081
Entamoeba histolytica DNA topoisomerase II, putative 0.1217 0.2232 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0845 0.1507 0.2393
Echinococcus multilocularis heat shock protein 90 0.0163 0.0181 0.081
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0372 0.0587 0.2632
Brugia malayi DNA topoisomerase III beta-1 0.0372 0.0587 0.2632
Leishmania major DNA topoisomerase III, putative 0.0372 0.0587 0.0734
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0845 0.1507 0.2393
Brugia malayi kinase, mitochondrial precursor 0.0163 0.0181 0.081
Echinococcus multilocularis heat shock protein 0.0163 0.0181 0.081
Chlamydia trachomatis DNA topoisomerase I 0.0372 0.0587 0.0414
Loa Loa (eye worm) endoplasmin 0.0163 0.0181 0.081
Leishmania major DNA topoisomerase III, putative 0.0372 0.0587 0.0734
Toxoplasma gondii DNA topoisomerase 2, putative 0.1217 0.2232 0.3701
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0372 0.0587 0.2632
Schistosoma mansoni endoplasmin 0.0163 0.0181 0.081
Brugia malayi DNA topoisomerase II, alpha isozyme 0.1217 0.2232 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.0181 0.081
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.1217 0.2232 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.3009 0.5722 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0148 0.015 0.0673
Entamoeba histolytica DNA topoisomerase III, putative 0.0372 0.0587 0.1983
Brugia malayi Probable DNA topoisomerase II 0.1217 0.2232 1
Giardia lamblia DNA topoisomerase III 0.0372 0.0587 0.2347
Echinococcus multilocularis serotonin receptor 0.0148 0.015 0.0673
Plasmodium vivax DNA topoisomerase II, putative 0.1217 0.2232 0.2089
Chlamydia trachomatis DNA gyrase subunit B 0.3414 0.651 0.6446
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0372 0.0587 0.2632
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0372 0.0587 0.0734
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0372 0.0587 0.1983
Loa Loa (eye worm) hypothetical protein 0.0845 0.1507 0.6752
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0163 0.0181 0.0181
Schistosoma mansoni heat shock protein 0.0163 0.0181 0.081
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.5207 1 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0372 0.0587 0.2632
Trypanosoma cruzi DNA topoisomerase III, putative 0.0372 0.0587 0.0734
Brugia malayi GRF zinc finger family protein 0.0372 0.0587 0.2632
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0372 0.0587 0.2632
Schistosoma mansoni biogenic amine (5HT) receptor 0.0148 0.015 0.0673
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1793 0.3353 1
Plasmodium falciparum DNA topoisomerase 3, putative 0.0372 0.0587 0.0414
Trypanosoma brucei DNA topoisomerase IA, putative 0.0372 0.0587 0.0734
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.1217 0.2232 1
Trypanosoma brucei DNA topoisomerase ii 0.3009 0.5722 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0372 0.0587 0.1983
Mycobacterium ulcerans DNA topoisomerase I 0.0372 0.0587 0.0414
Onchocerca volvulus DNA topoisomerase 2 homolog 0.1217 0.2232 1
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0372 0.0587 0.0734
Onchocerca volvulus 0.0372 0.0587 0.2632
Echinococcus granulosus heat shock protein 0.0163 0.0181 0.081
Trypanosoma brucei DNA topoisomerase III, putative 0.0372 0.0587 0.0734
Plasmodium vivax DNA topoisomerase 3, putative 0.0372 0.0587 0.0414
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.1217 0.2232 1
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0372 0.0587 0.2632
Echinococcus granulosus DNA topoisomerase 2 alpha 0.1217 0.2232 1
Plasmodium falciparum DNA topoisomerase 2 0.1217 0.2232 0.2089
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0163 0.0181 0.081
Brugia malayi DNA topoisomerase III 0.0372 0.0587 0.2632
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.5207 1 1
Treponema pallidum DNA topoisomerase I (topA) 0.0372 0.0587 0.0587
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0845 0.1507 0.2393
Schistosoma mansoni pyruvate dehydrogenase 0.0163 0.0181 0.081
Echinococcus multilocularis serotonin receptor 0.0148 0.015 0.0673
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0372 0.0587 0.1282
Loa Loa (eye worm) heat shock protein 90 0.0163 0.0181 0.081
Trypanosoma cruzi DNA topoisomerase III, putative 0.0372 0.0587 0.0734
Giardia lamblia DNA topoisomerase III 0.0372 0.0587 0.2347
Loa Loa (eye worm) hypothetical protein 0.0148 0.015 0.0673
Onchocerca volvulus DNA topoisomerase 2 homolog 0.1217 0.2232 1
Schistosoma mansoni DNA topoisomerase II 0.1217 0.2232 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.015 0.0673
Trypanosoma brucei DNA topoisomerase III, putative 0.0372 0.0587 0.0734
Leishmania major DNA topoisomerase ii 0.0845 0.1507 0.2393
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0163 0.0181 0.081
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0372 0.0587 0.0734
Loa Loa (eye worm) hypothetical protein 0.0845 0.1507 0.6752
Schistosoma mansoni heat shock protein 0.0163 0.0181 0.081
Brugia malayi heat shock protein 90 0.0163 0.0181 0.081
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.3009 0.5722 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0163 0.0181 0.081

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 uM Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay ChEMBL. 24707857

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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